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Version 1.2.0 (2009-10)

New features

  • Updated NBCR opal service urls from http://ws.nbcr.net/opal/... to http://ws.nbcr.net/opal2/... 
  • Increased the number of allowed write statements from 10 to 20
  • Updated inputgen.py with --potdx and --istrng options added, original modification code provided by Miguel Ortiz-Lombardía
  • Added more information on PQR file parsing failures
  • Added in support for OpenMP calculations for multiprocessor machines.
  • Changed default Opal service from http://ws.nbcr.net/opal2/services/APBS_1.1.0 to http://sccne.wustl.edu:8082/opal2/services/apbs-1.2

Modifications

  • Applied Robert Konecny's patch to bin/routines.h (no need to include apbscfg.h in routines.h)

Bug fixes

  • Added a remove_Valist function in Python wrapper files, to fix a memory leak problem in pdb2pka
  • Fixed a bug in smooth.c: bandwidth iband, jband and kband (in grid units) should be positive integers
  • Fixed a bug in psize.py: for a pqr file with no ATOM entries but only HETATM entries in it, inputgen.py should still create an APBS input file with reasonable grid lengths
  • Fixed a bug in Vgrid_integrate: weight w should return to 1.0 after every i, j or k loop is finished 
  • Fixed a bug in routines.c, now runGB.py and main.py in tools/python/ should be working again instead of producing segfault
  • Fixed a few bugs in ApbsClient.py.in related to custom-defined APBS Opal service urls, now it should be OK to use custom-defined APBS Opal service urls for PDB2PQR web server installations
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